updated QRotor examples

examples/example_qrotor_convergence.py

@@ -1,17 +1,21 @@
 import aton.qrotor as qr
 
-system = qr.QSys()
-system.potential_name = 'zero'
-system.B = 1
-system.E_levels = 10
-system.gridsize = 200000
-
-experiment = qr.solve.energies(system)
-print('Eigenvalues:')
-print(experiment.systems[0].eigenvalues)
+# Testing convergence for a specific energy level
+E_level = 5
+gridsize = 200000
 
-print('Rounded eigenvalues:')
-precision = 4
-for value in experiment.systems[0].eigenvalues:
-    print(round(value, precision))
+# Definition of the quantum system for a zero potential
+system = qr.System()
+system.potential_name = 'zero'
+system.B = 1  # Rotational inertia
+system.E_levels = 10  # Number of energy levels to calculate
+system.gridsize = gridsize
+# Solve the system eigenvalues
+system = qr.solve.energies(system)
+print(f'Eigenvalues: {system.eigenvalues}')
+# Compare the calculated and ideal energies
+ideal_E = system.get_ideal_E(E_level)
+real_E = system.eigenvalues[E_level]
+deviation = abs(ideal_E - real_E)
+print(f'Deviation from ideal energy for the eigenvalue #{E_level} with a grid of size {gridsize}: {deviation} meV')
 

examples/example_qrotor_titov2023.py

@@ -1,20 +1,21 @@
 import aton.qrotor as qr
 
-system = qr.QSys()
+# Reproducing eigenvalues from:
+# K. Titov et al., Phys. Rev. Mater. 7, 073402 (2023)
+# https://link.aps.org/doi/10.1103/PhysRevMaterials.7.073402
+
+system = qr.System()
 system.potential_name = 'titov2023'
-system.B = 0.573  # qr.B_CH3
-system.E_levels = 10
+system.B = 0.573  # Titov uses a custom B value, a more accurate one is qr.B_CH3
+system.E_levels = 5
 system.gridsize = 200000
 
-experiment = qr.solve.energies(system)
-experiment.comment = 'titov2023'
+system = qr.solve.energies(system)
+system.comment = 'Reproduced eigenvalues from titov2023 with ATON.QRotor'
 print('Eigenvalues:')
-print(experiment.systems[0].eigenvalues)
-
-print('Rounded eigenvalues:')
 precision = 4
-for value in experiment.systems[0].eigenvalues:
+for value in system.eigenvalues:
     print(round(value, precision))
 
-qr.plot.potential(experiment)
+qr.plot.energies(system)